Dear Hassan, I guess you can do so by using the existing QE interface to either ATAT (*https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/ <https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/>*) or pymatgen (*http://pymatgen.org/ <http://pymatgen.org/>*) packages. Regards, M Khalafalla Taibah University
On 30 December 2016 at 23:41, HASSAN AHMOUM <[email protected]> wrote: > Dear all, > > can we use QUANTUM-espresso in order to study the phase change (cristallin > structural) of a material with versus temperature and without changing of > pressure? > > i remember someone ask same question this is 6 or 5 month ago!! but i > did't found he's poster. > Thanks in advance. > > > > > > > *--------------------------------------------------------------------------------------------------------------------------- > Hassan AHMOUMEquipe Physique de la Matière Condensée et Modélisation > des sysèmes. (EPMCMS).Laboratoire Physique des Matériaux et Modélisation > des Systèmes (LP2MS).Université Moulay Ismail- Faculté des Sciences de > Meknès.BP 11201, Zitoune Meknès-MarocTel. +212 603-73-05-96* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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